(6S,7R)-8-oxo-7-[[2-(1,2,5-thiadiazol-3-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H11N7O4S3 — CID 57225354

About (6S,7R)-8-oxo-7-[[2-(1,2,5-thiadiazol-3-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-8-oxo-7-[[2-(1,2,5-thiadiazol-3-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57225354) has the molecular formula C13H11N7O4S3 and a molecular weight of 425.48 g/mol. Its IUPAC name is (6S,7R)-8-oxo-7-[[2-(1,2,5-thiadiazol-3-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-8-oxo-7-[[2-(1,2,5-thiadiazol-3-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57225354
• Molecular Formula: C13H11N7O4S3
• Molecular Weight: 425.48 g/mol
• Exact Mass: 425.00
• IUPAC Name: (6S,7R)-8-oxo-7-[[2-(1,2,5-thiadiazol-3-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1cnsn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ncn[nH]3)CS[C@@H]12
• InChI: InChI=1S/C13H11N7O4S3/c21-7(1-5-2-16-27-19-5)17-8-10(22)20-9(12(23)24)6(3-25-11(8)20)26-13-14-4-15-18-13/h2,4,8,11H,1,3H2,(H,17,21)(H,23,24)(H,14,15,18)/t8-,11+/m1/s1
• InChIKey: MQHDANYYPRRRNC-KCJUWKMLSA-N
• XLogP: -0.31
• TPSA: 154.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.48
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-8-oxo-7-[[2-(1,2,5-thiadiazol-3-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-8-oxo-7-[[2-(1,2,5-thiadiazol-3-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57225354) is (6S,7R)-8-oxo-7-[[2-(1,2,5-thiadiazol-3-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-8-oxo-7-[[2-(1,2,5-thiadiazol-3-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-8-oxo-7-[[2-(1,2,5-thiadiazol-3-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1cnsn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ncn[nH]3)CS[C@@H]12.

What is the InChIKey of (6S,7R)-8-oxo-7-[[2-(1,2,5-thiadiazol-3-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MQHDANYYPRRRNC-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H11N7O4S3/c21-7(1-5-2-16-27-19-5)17-8-10(22)20-9(12(23)24)6(3-25-11(8)20)26-13-14-4-15-18-13/h2,4,8,11H,1,3H2,(H,17,21)(H,23,24)(H,14,15,18)/t8-,11+/m1/s1.

What are the key properties of (6S,7R)-8-oxo-7-[[2-(1,2,5-thiadiazol-3-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-8-oxo-7-[[2-(1,2,5-thiadiazol-3-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 425.48 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-8-oxo-7-[[2-(1,2,5-thiadiazol-3-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57225354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).